8-[(2R)-2,3-dihydroxypropoxy]-N-[5-[[(2R)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]methyl]-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide

C48H42F6N10O8 — CID 126709043

IUPAC8-[(2R)-2,3-dihydroxypropoxy]-N-[5-[[(2R)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]methyl]-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(C)nc3c(OC[C@H](O)COCc4cncc(NC(=O)c5c(C)nc6c(OC[C@H](O)CO)cc(-c7ccccc7C(F)(F)F)nn56)c4)cc(-c4ccccc4C(F)(F)F)nn23)cn1
InChIInChI=1S/C48H42F6N10O8/c1-25-12-13-29(19-56-25)59-45(68)41-26(2)57-44-40(16-38(61-63(41)44)34-9-5-7-11-36(34)48(52,53)54)72-24-32(67)22-70-21-28-14-30(18-55-17-28)60-46(69)42-27(3)58-43-39(71-23-31(66)20-65)15-37(62-64(42)43)33-8-4-6-10-35(33)47(49,50)51/h4-19,31-32,65-67H,20-24H2,1-3H3,(H,59,68)(H,60,69)/t31-,32-/m1/s1
InChIKeyPCYMSLUKPMKTPJ-ROJLCIKYSA-N
MW1000.91 g/mol
LogP7.05
Rot. Bonds17

About 8-[(2R)-2,3-dihydroxypropoxy]-N-[5-[[(2R)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]methyl]-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide

8-[(2R)-2,3-dihydroxypropoxy]-N-[5-[[(2R)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]methyl]-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 126709043) has the molecular formula C48H42F6N10O8 and a molecular weight of 1000.91 g/mol. Its IUPAC name is 8-[(2R)-2,3-dihydroxypropoxy]-N-[5-[[(2R)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]methyl]-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name8-[(2R)-2,3-dihydroxypropoxy]-N-[5-[[(2R)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]methyl]-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID126709043
Molecular FormulaC48H42F6N10O8
Molecular Weight1000.91 g/mol
Exact Mass1000.31
IUPAC Name8-[(2R)-2,3-dihydroxypropoxy]-N-[5-[[(2R)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]methyl]-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(C)nc3c(OC[C@H](O)COCc4cncc(NC(=O)c5c(C)nc6c(OC[C@H](O)CO)cc(-c7ccccc7C(F)(F)F)nn56)c4)cc(-c4ccccc4C(F)(F)F)nn23)cn1
InChIInChI=1S/C48H42F6N10O8/c1-25-12-13-29(19-56-25)59-45(68)41-26(2)57-44-40(16-38(61-63(41)44)34-9-5-7-11-36(34)48(52,53)54)72-24-32(67)22-70-21-28-14-30(18-55-17-28)60-46(69)42-27(3)58-43-39(71-23-31(66)20-65)15-37(62-64(42)43)33-8-4-6-10-35(33)47(49,50)51/h4-19,31-32,65-67H,20-24H2,1-3H3,(H,59,68)(H,60,69)/t31-,32-/m1/s1
InChIKeyPCYMSLUKPMKTPJ-ROJLCIKYSA-N
XLogP7.05
TPSA232.74 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.91
LogP ≤ 57.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 8-[(2R)-2,3-dihydroxypropoxy]-N-[5-[[(2R)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]methyl]-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-2,3-dihydroxypropoxy]-N-[5-[[(2R)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]methyl]-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 8-[(2R)-2,3-dihydroxypropoxy]-N-[5-[[(2R)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]methyl]-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 126709043) is 8-[(2R)-2,3-dihydroxypropoxy]-N-[5-[[(2R)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]methyl]-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 8-[(2R)-2,3-dihydroxypropoxy]-N-[5-[[(2R)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]methyl]-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 8-[(2R)-2,3-dihydroxypropoxy]-N-[5-[[(2R)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]methyl]-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide is Cc1ccc(NC(=O)c2c(C)nc3c(OC[C@H](O)COCc4cncc(NC(=O)c5c(C)nc6c(OC[C@H](O)CO)cc(-c7ccccc7C(F)(F)F)nn56)c4)cc(-c4ccccc4C(F)(F)F)nn23)cn1.
What is the InChIKey of 8-[(2R)-2,3-dihydroxypropoxy]-N-[5-[[(2R)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]methyl]-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is PCYMSLUKPMKTPJ-ROJLCIKYSA-N. The full InChI is InChI=1S/C48H42F6N10O8/c1-25-12-13-29(19-56-25)59-45(68)41-26(2)57-44-40(16-38(61-63(41)44)34-9-5-7-11-36(34)48(52,53)54)72-24-32(67)22-70-21-28-14-30(18-55-17-28)60-46(69)42-27(3)58-43-39(71-23-31(66)20-65)15-37(62-64(42)43)33-8-4-6-10-35(33)47(49,50)51/h4-19,31-32,65-67H,20-24H2,1-3H3,(H,59,68)(H,60,69)/t31-,32-/m1/s1.
What are the key properties of 8-[(2R)-2,3-dihydroxypropoxy]-N-[5-[[(2R)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]methyl]-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
8-[(2R)-2,3-dihydroxypropoxy]-N-[5-[[(2R)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]methyl]-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 1000.91 g/mol, XLogP of 7.05, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-2,3-dihydroxypropoxy]-N-[5-[[(2R)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]methyl]-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 126709043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).